@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439884 76 82 1 SMALL USER_CHARGES @ATOM 1 S1 4.9457 -5.5764 0.6285 S.3 1 noname -0.1999 2 C1 3.2146 -5.4623 0.6695 C.2 1 noname 0.0381 3 C2 4.9887 -3.8723 0.3356 C.2 1 noname 0.0197 4 C3 2.3696 -6.5683 0.9076 C.2 1 noname 0.0010 5 C4 2.6986 -4.1773 0.4296 C.2 1 noname 0.0190 6 C5 3.7356 -3.2512 0.2576 C.2 1 noname 0.0012 7 C6 6.1776 -3.1382 0.1906 C.2 1 noname -0.0230 8 C7 2.8935 -7.8503 1.2127 C.2 1 noname 0.0090 9 C8 0.9745 -6.3582 0.8476 C.2 1 noname -0.0248 10 C9 1.2975 -3.9702 0.3946 C.2 1 noname 0.0055 11 C10 3.6675 -1.8582 0.0406 C.2 1 noname -0.0374 12 C11 6.1046 -1.7522 -0.0342 C.2 1 noname -0.0524 13 C12 3.8115 -8.0342 2.2757 C.2 1 noname 0.0537 14 C13 2.4885 -8.9782 0.4657 C.2 1 noname -0.0200 15 C14 0.4484 -5.0812 0.5897 C.2 1 noname -0.0215 16 N1 0.7844 -2.7482 0.1067 N.3 1 noname -0.1347 17 C15 4.8525 -1.1141 -0.1073 C.2 1 noname -0.0550 18 O1 4.1865 -6.9631 3.0508 O.3 1 noname -0.1934 19 C16 4.3324 -9.3172 2.5688 C.2 1 noname 0.0217 20 C17 2.9995 -10.2542 0.7548 C.2 1 noname -0.0510 21 C18 -0.2556 -2.1351 0.7257 C.2 1 noname 0.1298 22 C19 5.0944 -7.0451 4.0818 C.2 1 noname -0.0514 23 C20 5.2524 -9.4312 3.6379 C.2 1 noname 0.0918 24 C21 3.9214 -10.4242 1.7988 C.2 1 noname -0.0099 25 O2 -0.8816 -2.6641 1.6727 O.2 1 noname -0.2757 26 C22 -0.6406 -0.7880 0.2867 C.3 1 noname 0.0343 27 N2 5.4074 -5.8800 4.7389 N.3 1 noname -0.1049 28 C23 5.6354 -8.3040 4.3859 C.2 1 noname 0.0683 29 O3 5.7554 -10.5371 3.9429 O.2 1 noname -0.2932 30 C24 -1.0687 -0.7559 -1.1942 C.3 1 noname 0.0066 31 C25 4.8034 -4.6359 4.3550 C.3 1 noname 0.0286 32 C26 6.3413 -5.7629 5.8210 C.3 1 noname 0.0286 33 N3 0.0162 -1.1839 -2.1051 N.3 1 noname -0.3002 34 C27 5.9053 -3.6469 3.9490 C.3 1 noname 0.0599 35 C28 7.4423 -4.7609 5.4350 C.3 1 noname 0.0599 36 C29 1.0542 -0.1428 -2.2451 C.3 1 noname 0.0111 37 C30 -0.5328 -1.5078 -3.4361 C.3 1 noname 0.0111 38 O4 6.8502 -3.5328 5.0121 O.3 1 noname -0.3786 39 C31 2.1792 -0.6518 -3.1591 C.3 1 noname 0.0108 40 C32 0.5891 -2.0158 -4.3520 C.3 1 noname 0.0108 41 N4 1.6321 -0.9827 -4.4880 N.3 1 noname -0.3037 42 C33 2.7091 -1.4697 -5.3660 C.3 1 noname -0.0132 43 H1 7.0826 -3.6052 0.2497 H 1 noname 0.0637 44 H2 0.3285 -7.1342 1.0037 H 1 noname 0.0630 45 H3 2.7745 -1.3721 -0.0032 H 1 noname 0.0629 46 H4 6.9605 -1.2081 -0.1402 H 1 noname 0.0623 47 H5 1.8225 -8.8772 -0.3021 H 1 noname 0.0630 48 H6 -0.5646 -4.9641 0.5427 H 1 noname 0.0639 49 H7 1.2244 -2.2441 -0.5952 H 1 noname 0.1371 50 H8 4.8034 -0.1080 -0.2662 H 1 noname 0.0622 51 H9 2.7024 -11.0581 0.2018 H 1 noname 0.0623 52 H10 4.2863 -11.3571 1.9979 H 1 noname 0.0631 53 H11 0.1952 -0.1090 0.4468 H 1 noname 0.0374 54 H12 -1.4797 -0.4419 0.8928 H 1 noname 0.0374 55 H13 6.3044 -8.4230 5.1430 H 1 noname 0.0702 56 H14 -1.3887 0.2550 -1.4511 H 1 noname 0.0435 57 H15 -1.9258 -1.4239 -1.3091 H 1 noname 0.0435 58 H16 4.2613 -4.2269 5.2090 H 1 noname 0.0459 59 H17 4.1043 -4.7299 3.5240 H 1 noname 0.0459 60 H18 5.8163 -5.3829 6.6981 H 1 noname 0.0459 61 H19 6.8193 -6.6999 6.0961 H 1 noname 0.0459 62 H20 5.4662 -2.6708 3.7440 H 1 noname 0.0580 63 H21 6.4083 -4.0098 3.0520 H 1 noname 0.0580 64 H22 8.0423 -5.1748 4.6241 H 1 noname 0.0580 65 H23 8.0843 -4.5748 6.2961 H 1 noname 0.0580 66 H24 1.4851 0.0971 -1.2750 H 1 noname 0.0443 67 H25 0.6241 0.7642 -2.6750 H 1 noname 0.0443 68 H26 -0.9928 -0.6228 -3.8801 H 1 noname 0.0443 69 H27 -1.2858 -2.2908 -3.3420 H 1 noname 0.0443 70 H28 2.9331 0.1302 -3.2580 H 1 noname 0.0443 71 H29 2.6371 -1.5337 -2.7090 H 1 noname 0.0443 72 H30 0.1671 -2.2417 -5.3330 H 1 noname 0.0443 73 H31 1.0121 -2.9288 -3.9280 H 1 noname 0.0443 74 H32 2.3040 -1.6946 -6.3529 H 1 noname 0.0394 75 H33 3.4740 -0.6996 -5.4709 H 1 noname 0.0394 76 H34 3.1630 -2.3716 -4.9509 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 43 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 44 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 45 1 22 12 17 1 23 12 46 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 47 1 28 15 48 1 29 16 21 1 30 16 49 1 31 17 50 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 51 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 52 1 44 26 30 1 45 26 53 1 46 26 54 1 47 27 31 1 48 27 32 1 49 28 55 1 50 30 33 1 51 30 56 1 52 30 57 1 53 31 34 1 54 31 58 1 55 31 59 1 56 32 35 1 57 32 60 1 58 32 61 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 62 1 63 34 63 1 64 35 38 1 65 35 64 1 66 35 65 1 67 36 39 1 68 36 66 1 69 36 67 1 70 37 40 1 71 37 68 1 72 37 69 1 73 39 41 1 74 39 70 1 75 39 71 1 76 40 41 1 77 40 72 1 78 40 73 1 79 41 42 1 80 42 74 1 81 42 75 1 82 42 76 1 @SUBSTRUCTURE 1 noname 1